MMsINC Database Search


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MMsINC code: MMs00756695

Type: Neutral
Formula: C₁₁H₁₀ClN₅O₂

SMILES:

Clc1nc(NCc2ccccc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C11H10ClN5O2/c12-11-15-9(13)8(17(18)19)10(16-11)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0764 kcal/mol

Physical Properties
Molecular Weight: 279.687 g/mol	logS: -4.32176	SlogP: 2.4989	Reactive groups: 1

Topological Properties
Globularity: 0.0861424	Sterimol/B1: 3.61714	Sterimol/B2: 3.61886	Sterimol/B3: 3.79556
Sterimol/B4: 6.35233	Sterimol/L: 14.2719

Surface and Volume Properties
Accessible surface: 487.864	Positive charged surface: 218.69	Negative charged surface: 269.174	Volume: 233.125
Hydrophobic surface: 297.36	Hydrophilic surface: 190.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.